8BMZ

Bacteroides thetaiotaomicron surface lipoprotein BT1954 bound to adenosylcobalamin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.89843
Spacegroup name	P 1 21 1
Unit cell lengths	80.723, 58.709, 101.894
Unit cell angles	90.00, 104.13, 90.00

Refinement procedure

Resolution	70.276 - 2.300
Rwork	0.223
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dsm
RMSD bond length	0.012
RMSD bond angle	1.790
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.280	70.280	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.231	0.082	0.957
Rmeas	0.273	0.096	1.142
Rpim	0.144	0.049	0.617
Number of reflections	41492	41473	4043
<I/σ(I)>	5.1
Completeness [%]	100.0
Redundancy	6.8	6.8	6.5
CC(1/2)	0.984	0.994	0.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M Lithium sulphate, 0.1M Tris pH 8.5, 1.26 M ammonium sulphate